N-(1,3-benzodioxol-5-yl)-6-bromo-2-(trifluoromethyl)quinazolin-4-amine

C16H9BrF3N3O2 — CID 21003314

IUPACN-(1,3-benzodioxol-5-yl)-6-bromo-2-(trifluoromethyl)quinazolin-4-amine
SMILESFC(F)(F)c1nc(Nc2ccc3c(c2)OCO3)c2cc(Br)ccc2n1
InChIInChI=1S/C16H9BrF3N3O2/c17-8-1-3-11-10(5-8)14(23-15(22-11)16(18,19)20)21-9-2-4-12-13(6-9)25-7-24-12/h1-6H,7H2,(H,21,22,23)
InChIKeyLQIZXXGIRXBRRP-UHFFFAOYSA-N
MW412.17 g/mol
LogP4.88
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-6-bromo-2-(trifluoromethyl)quinazolin-4-amine

N-(1,3-benzodioxol-5-yl)-6-bromo-2-(trifluoromethyl)quinazolin-4-amine (PubChem CID 21003314) has the molecular formula C16H9BrF3N3O2 and a molecular weight of 412.17 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-6-bromo-2-(trifluoromethyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-6-bromo-2-(trifluoromethyl)quinazolin-4-amine
PubChem CID21003314
Molecular FormulaC16H9BrF3N3O2
Molecular Weight412.17 g/mol
Exact Mass410.98
IUPAC NameN-(1,3-benzodioxol-5-yl)-6-bromo-2-(trifluoromethyl)quinazolin-4-amine
SMILESFC(F)(F)c1nc(Nc2ccc3c(c2)OCO3)c2cc(Br)ccc2n1
InChIInChI=1S/C16H9BrF3N3O2/c17-8-1-3-11-10(5-8)14(23-15(22-11)16(18,19)20)21-9-2-4-12-13(6-9)25-7-24-12/h1-6H,7H2,(H,21,22,23)
InChIKeyLQIZXXGIRXBRRP-UHFFFAOYSA-N
XLogP4.88
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.17
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]amino]benzonitrile
CID 21003373
N-(1,3-benzodioxol-5-yl)-6-chloro-2-(trifluoromethyl)pyrimidin-4-amine
CID 106766946
6-fluoro-N-phenyl-2-(trifluoromethyl)quinazolin-4-amine
CID 110434628
N-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-amine
CID 171115396
N-(3-fluorophenyl)-2-(trifluoromethyl)quinazolin-4-amine
CID 21003222
N-(3-chloro-4-fluorophenyl)-6-methyl-2-(trifluoromethyl)quinazolin-4-amine
CID 21003580
4-N-(1,3-benzodioxol-5-yl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22542206
N-(4-fluorophenyl)-2-(trifluoromethyl)quinazolin-4-amine
CID 32677860
4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine
CID 22542016
N-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)isoquinolin-1-amine
CID 58658862
N-(1,3-benzodioxol-5-yl)-3-bromo-5-chloropyridin-2-amine
CID 114836575
N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine
CID 3496026

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-6-bromo-2-(trifluoromethyl)quinazolin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-6-bromo-2-(trifluoromethyl)quinazolin-4-amine (CID 21003314) is N-(1,3-benzodioxol-5-yl)-6-bromo-2-(trifluoromethyl)quinazolin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-6-bromo-2-(trifluoromethyl)quinazolin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-6-bromo-2-(trifluoromethyl)quinazolin-4-amine is FC(F)(F)c1nc(Nc2ccc3c(c2)OCO3)c2cc(Br)ccc2n1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-6-bromo-2-(trifluoromethyl)quinazolin-4-amine?
The InChIKey is LQIZXXGIRXBRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrF3N3O2/c17-8-1-3-11-10(5-8)14(23-15(22-11)16(18,19)20)21-9-2-4-12-13(6-9)25-7-24-12/h1-6H,7H2,(H,21,22,23).
What are the key properties of N-(1,3-benzodioxol-5-yl)-6-bromo-2-(trifluoromethyl)quinazolin-4-amine?
N-(1,3-benzodioxol-5-yl)-6-bromo-2-(trifluoromethyl)quinazolin-4-amine has a molecular weight of 412.17 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-6-bromo-2-(trifluoromethyl)quinazolin-4-amine is sourced from PubChem (CID 21003314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).